methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate

C13H21NO3 — CID 54898834

IUPACmethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-3-14(9-8-13(16)17-2)12(15)10-11-6-4-5-7-11/h4,6,11H,3,5,7-10H2,1-2H3
InChIKeySZTTXROLKSYQNT-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds6

About methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate

methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate (PubChem CID 54898834) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate
PubChem CID54898834
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-3-14(9-8-13(16)17-2)12(15)10-11-6-4-5-7-11/h4,6,11H,3,5,7-10H2,1-2H3
InChIKeySZTTXROLKSYQNT-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate (CID 54898834) is methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)CC1C=CCC1.
What is the InChIKey of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate?
The InChIKey is SZTTXROLKSYQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-14(9-8-13(16)17-2)12(15)10-11-6-4-5-7-11/h4,6,11H,3,5,7-10H2,1-2H3.
What are the key properties of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate?
methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate is sourced from PubChem (CID 54898834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).